14-bromotetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

• ChemBase ID: 122448
• Molecular Formular: C17H9BrO
• Molecular Mass: 309.15676
• Monoisotopic Mass: 307.98367691
• SMILES: c12c3c4c(C(=O)c1cccc2c(cc3)Br)cccc4
• Canonical SMILES: O=C1c2ccccc2c2c3c1cccc3c(cc2)Br
• InChI: InChI=1S/C17H9BrO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9H
• InChIKey: WVECFEIAZAKUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-bromotetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
• IUPAC Traditional name: 3-bromobenzanthrone
• Synonyms: 3-Bromobenzanthrone; 3-bromo-7H-benzo[de]anthracen-7-one; 3-溴苯并蒽酮

Database IDs

• CAS Number: 81-96-9
• EC Number: 201-390-7
• MDL Number: MFCD00021094
• Beilstein Number: 1975512
• PubChem SID: 162216801
• PubChem CID: 6696

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8648076
• LogD (pH = 7.4): 4.8648076
• Log P: 4.8648076
• Molar Refractivity: 79.7847 cm^3
• Polarizability: 32.759834 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168°C

Safety Information

• RTECS: CX5077000
• European Hazard Symbols: X
• Risk Statements: 20/22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302
• GHS Precautionary statements: P261-P321-P304+P340-P311-P405-P501A

Product Information

• Purity: tech. 85%